1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride

C16H15ClN2O3 — CID 25067495

IUPAC1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride
SMILESCc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C16H14N2O3.ClH/c1-10-17-12-4-2-3-5-13(12)18(10)9-16(21)11-6-7-14(19)15(20)8-11;/h2-8,19-20H,9H2,1H3;1H
InChIKeyRGYBYJNRVCAGHG-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.06
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride

1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride (PubChem CID 25067495) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride
PubChem CID25067495
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride
SMILESCc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C16H14N2O3.ClH/c1-10-17-12-4-2-3-5-13(12)18(10)9-16(21)11-6-7-14(19)15(20)8-11;/h2-8,19-20H,9H2,1H3;1H
InChIKeyRGYBYJNRVCAGHG-UHFFFAOYSA-N
XLogP3.06
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)(1-propyl-1H-benzimidazol-2-yl)methanone
CID 711823
(3,4-dimethoxyphenyl)(1-isopropyl-1H-benzimidazol-2-yl)methanone
CID 672916
1-(3,4-Dihydroxyphenyl)-2-[(1-phenethylbenzimidazol-2-yl)thio]ethanone
CID 4839003
1-{1-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-3-phenyl-2-propen-1-one
CID 5832237
2-(1-Benzimidazolyl)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
CID 25067494
2-(4-hydroxybenzyl)-N,N-diethyl-1-isopentyl-1H-benzo[d]imidazole-5-carboxamide
CID 44561150
2-(2-Benzoylbenzimidazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 45029092
1-(3,4-Dihydroxyphenyl)-2-[2-(2-pyridyl)benzimidazol-1-yl]ethanone
CID 57398293
3-(3,4-dihydroxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
CID 135463688
(E)-3-[4-(benzimidazol-1-yl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 155535924
(4-methoxyphenyl)[1-(propan-2-yl)-1H-benzimidazol-2-yl]methanone
CID 842418
2-(2-Acetylbenzimidazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 384456

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride (CID 25067495) is 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride is Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride?
The InChIKey is RGYBYJNRVCAGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3.ClH/c1-10-17-12-4-2-3-5-13(12)18(10)9-16(21)11-6-7-14(19)15(20)8-11;/h2-8,19-20H,9H2,1H3;1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride has a molecular weight of 318.76 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(2-methylbenzimidazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 25067495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).